(2S)-2-(phenylmethoxycarbonylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid

C18H16F3NO4 — CID 22309243

IUPAC(2S)-2-(phenylmethoxycarbonylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C18H16F3NO4/c19-18(20,21)14-8-6-12(7-9-14)10-15(16(23)24)22-17(25)26-11-13-4-2-1-3-5-13/h1-9,15H,10-11H2,(H,22,25)(H,23,24)/t15-/m0/s1
InChIKeyNRAUMTNVPKCVGF-HNNXBMFYSA-N
MW367.32 g/mol
LogP3.63
Rot. Bonds6

About (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid

(2S)-2-(phenylmethoxycarbonylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 22309243) has the molecular formula C18H16F3NO4 and a molecular weight of 367.32 g/mol. Its IUPAC name is (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(phenylmethoxycarbonylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid
PubChem CID22309243
Molecular FormulaC18H16F3NO4
Molecular Weight367.32 g/mol
Exact Mass367.10
IUPAC Name(2S)-2-(phenylmethoxycarbonylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C18H16F3NO4/c19-18(20,21)14-8-6-12(7-9-14)10-15(16(23)24)22-17(25)26-11-13-4-2-1-3-5-13/h1-9,15H,10-11H2,(H,22,25)(H,23,24)/t15-/m0/s1
InChIKeyNRAUMTNVPKCVGF-HNNXBMFYSA-N
XLogP3.63
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid (CID 22309243) is (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid is O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCc1ccccc1.
What is the InChIKey of (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is NRAUMTNVPKCVGF-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H16F3NO4/c19-18(20,21)14-8-6-12(7-9-14)10-15(16(23)24)22-17(25)26-11-13-4-2-1-3-5-13/h1-9,15H,10-11H2,(H,22,25)(H,23,24)/t15-/m0/s1.
What are the key properties of (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid?
(2S)-2-(phenylmethoxycarbonylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 367.32 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 22309243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).